2-(2,3,4,5,6-pentamethylphenyl)acetic Acid

Base Information

• Chemical Name: 2-(2,3,4,5,6-pentamethylphenyl)acetic Acid
• CAS No.: 53546-75-1
• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.285
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID00447057
• Wikidata: Q82265831
• Mol file: 53546-75-1.mol

Synonyms:2-(2,3,4,5,6-pentamethylphenyl)acetic Acid;53546-75-1;Pentamethylphenylacetic acid;SCHEMBL12042065;DTXSID00447057;(4-OXO-5,6,7,8-TETRAHYDRO-4H-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-3-YL)-ACETICACIDMETHYLESTER

Chemical Property of 2-(2,3,4,5,6-pentamethylphenyl)acetic Acid

Chemical Property:

• PSA: 37.30000
• LogP: 2.85570
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 221

Purity/Quality:

99% ^*data from raw suppliers

Pentamethylphenylaceticacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1C)C)CC(=O)O)C)C

Technology Process of 2-(2,3,4,5,6-pentamethylphenyl)acetic Acid

There total 3 articles about 2-(2,3,4,5,6-pentamethylphenyl)acetic Acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

Pentamethylphenylethanonitrile (34688-70-5) → Pentamethylphenylacetic Acid (53546-75-1)

Guidance literature:

With sulfuric acid; water; at 130 ℃; for 10h; Yield given;

Reference yield:

2,3,4,5,6-pentamethylbenzyl chloride (484-65-1) → Pentamethylphenylacetic Acid (53546-75-1)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylsulfoxide / 5 h / 130 °C / high pressure

2: H₂SO₄, H₂O / 10 h / 130 °C

With sulfuric acid; water; In dimethyl sulfoxide;

Reference yield:

2,4,5,7-Tetramethyl-8-methylene-tricyclo[3.2.1.02,7]oct-3-en-6-one → Pentamethylphenylacetic Acid (53546-75-1)

Guidance literature:

With formic acid;

DOI:10.1002/hlca.19740570129

upstream raw materials:

Pentamethylphenylethanonitrile

2,3,4,5,6-pentamethylbenzyl chloride

Downstream raw materials:

1-(2-Chloroethyl)-2,3,4,5,6-pentamethylbenzene

3-(Pentamethylphenyl)-1-propanol

3-(2,3,4,5,6-pentamethylphenyl)propanoic acid

1-(3-Chloropropyl)-2,3,4,5,6-pentamethylbenzene